occ::dft Namespace Reference

functionality related to Kohn-Sham density functional theory More...

Namespaces
namespace	cosx
namespace	grid
namespace	impl
namespace	kernels

Classes
struct	AtomGrid
class	DensityFunctional
class	DFT
struct	Functionals
class	HirshfeldPartition
	Class implementing Hirshfeld atomic charge analysis. More...
class	MolecularGrid
class	NonLocalCorrelationFunctional
struct	RadialGrid
struct	RangeSeparatedParameters

Typedefs
using	PointChargeList = std::vector< occ::core::PointCharge >

Enumerations
enum class	PartitionFunction { Becke , StratmannScuseria }

Functions
Functionals	parse_dft_method (const std::string &method_string)
Mat	calculate_atomic_grid_weights (PartitionFunction func, const Mat &grid_points, const Mat &atomic_positions, const IVec &atomic_numbers, const Mat &interatomic_distances)
IVec	prune_nwchem_scheme (size_t nuclear_charge, size_t max_angular, size_t num_radial, const occ::Vec &radii)
IVec	prune_numgrid_scheme (size_t nuclear_charge, size_t max_angular, size_t min_angular, const occ::Vec &radii)
RadialGrid	generate_becke_radial_grid (size_t num_points, double rm=1.0)
RadialGrid	generate_mura_knowles_radial_grid (size_t num_points, size_t charge)
RadialGrid	generate_treutler_alrichs_radial_grid (size_t num_points)
RadialGrid	generate_gauss_chebyshev_radial_grid (size_t num_points)
RadialGrid	generate_lmg_radial_grid (double radial_precision, double alpha_max, const occ::Vec &alpha_min)
AtomGrid	generate_atom_grid (size_t atomic_number, size_t max_angular_points=302, size_t radial_points=50)
Vec	calculate_hirshfeld_charges (const occ::qm::AOBasis &basis, const occ::qm::MolecularOrbitals &mo, int charge=0)
	Calculate Hirshfeld charges for a molecule.
std::vector< occ::core::Multipole< 4 > >	calculate_hirshfeld_multipoles (const occ::qm::AOBasis &basis, const occ::qm::MolecularOrbitals &mo, int max_multipole_order=4, int charge=0)
	Calculate Hirshfeld multipoles for a molecule.
template<occ::qm::SpinorbitalKind spinorbital_kind, int derivative_order>
void	xc_potential_matrix (const DensityFunctional::Result &res, MatConstRef rho, const occ::gto::GTOValues &gto_vals, MatRef KK, double &energy)=delete
template<>
void	xc_potential_matrix< Restricted, 0 > (const DensityFunctional::Result &res, MatConstRef rho, const occ::gto::GTOValues &gto_vals, MatRef KK, double &energy)
template<>
void	xc_potential_matrix< Restricted, 1 > (const DensityFunctional::Result &res, MatConstRef rho, const occ::gto::GTOValues &gto_vals, MatRef KK, double &energy)
template<>
void	xc_potential_matrix< Restricted, 2 > (const DensityFunctional::Result &res, MatConstRef rho, const occ::gto::GTOValues &gto_vals, MatRef KK, double &energy)
template<>
void	xc_potential_matrix< Unrestricted, 0 > (const DensityFunctional::Result &res, MatConstRef rho, const occ::gto::GTOValues &gto_vals, MatRef KK, double &energy)
template<>
void	xc_potential_matrix< Unrestricted, 1 > (const DensityFunctional::Result &res, MatConstRef rho, const occ::gto::GTOValues &gto_vals, MatRef KK, double &energy)
template<>
void	xc_potential_matrix< Unrestricted, 2 > (const DensityFunctional::Result &res, MatConstRef rho, const occ::gto::GTOValues &gto_vals, MatRef KK, double &energy)

Detailed Description

functionality related to Kohn-Sham density functional theory

part of the occ::qm, occ:gto, occ:io module

Typedef Documentation

PointChargeList

using occ::dft::PointChargeList = typedef std::vector<occ::core::PointCharge>

Enumeration Type Documentation

PartitionFunction

enum class occ::dft::PartitionFunction

strong

Enumerator
Becke
StratmannScuseria

Function Documentation

calculate_atomic_grid_weights()

Mat occ::dft::calculate_atomic_grid_weights	(	PartitionFunction	func,
		const Mat &	grid_points,
		const Mat &	atomic_positions,
		const IVec &	atomic_numbers,
		const Mat &	interatomic_distances
	)

calculate_hirshfeld_charges()

Vec occ::dft::calculate_hirshfeld_charges	(	const occ::qm::AOBasis &	basis,
		const occ::qm::MolecularOrbitals &	mo,
		int	charge = 0
	)

Calculate Hirshfeld charges for a molecule.

Convenience function to compute Hirshfeld charges in a single call.

Parameters

basis	Basis set for the molecule
mo	Molecular orbitals containing the density matrix
charge	Total molecular charge

Returns

Vec Vector of Hirshfeld charges for each atom

calculate_hirshfeld_multipoles()

std::vector< occ::core::Multipole< 4 > > occ::dft::calculate_hirshfeld_multipoles	(	const occ::qm::AOBasis &	basis,
		const occ::qm::MolecularOrbitals &	mo,
		int	max_multipole_order = 4,
		int	charge = 0
	)

Calculate Hirshfeld multipoles for a molecule.

Convenience function to compute Hirshfeld multipoles in a single call.

Parameters

basis	Basis set for the molecule
mo	Molecular orbitals containing the density matrix
max_multipole_order	Maximum order of multipoles to compute (0-4)
charge	Total molecular charge

Returns

std::vector<occ::core::Multipole<4>> Vector of Hirshfeld multipoles for each atom

generate_atom_grid()

AtomGrid occ::dft::generate_atom_grid	(	size_t	atomic_number,
		size_t	max_angular_points = 302,
		size_t	radial_points = 50
	)

generate_becke_radial_grid()

RadialGrid occ::dft::generate_becke_radial_grid	(	size_t	num_points,
		double	rm = 1.0
	)

generate_gauss_chebyshev_radial_grid()

RadialGrid occ::dft::generate_gauss_chebyshev_radial_grid

(

size_t

num_points

)

generate_lmg_radial_grid()

RadialGrid occ::dft::generate_lmg_radial_grid	(	double	radial_precision,
		double	alpha_max,
		const occ::Vec &	alpha_min
	)

generate_mura_knowles_radial_grid()

RadialGrid occ::dft::generate_mura_knowles_radial_grid	(	size_t	num_points,
		size_t	charge
	)

generate_treutler_alrichs_radial_grid()

RadialGrid occ::dft::generate_treutler_alrichs_radial_grid

(

size_t

num_points

)

parse_dft_method()

Functionals occ::dft::parse_dft_method

(

const std::string &

method_string

)

prune_numgrid_scheme()

IVec occ::dft::prune_numgrid_scheme	(	size_t	nuclear_charge,
		size_t	max_angular,
		size_t	min_angular,
		const occ::Vec &	radii
	)

prune_nwchem_scheme()

IVec occ::dft::prune_nwchem_scheme	(	size_t	nuclear_charge,
		size_t	max_angular,
		size_t	num_radial,
		const occ::Vec &	radii
	)

xc_potential_matrix()

template<occ::qm::SpinorbitalKind spinorbital_kind, int derivative_order>

void occ::dft::xc_potential_matrix ( const DensityFunctional::Result &  res, MatConstRef  rho, const occ::gto::GTOValues &  gto_vals, MatRef  KK, double &  energy  )

delete

xc_potential_matrix< Restricted, 0 >()

template<>

void occ::dft::xc_potential_matrix< Restricted, 0 >	(	const DensityFunctional::Result &	res,
		MatConstRef	rho,
		const occ::gto::GTOValues &	gto_vals,
		MatRef	KK,
		double &	energy
	)

xc_potential_matrix< Restricted, 1 >()

template<>

void occ::dft::xc_potential_matrix< Restricted, 1 >	(	const DensityFunctional::Result &	res,
		MatConstRef	rho,
		const occ::gto::GTOValues &	gto_vals,
		MatRef	KK,
		double &	energy
	)

xc_potential_matrix< Restricted, 2 >()

template<>

void occ::dft::xc_potential_matrix< Restricted, 2 >	(	const DensityFunctional::Result &	res,
		MatConstRef	rho,
		const occ::gto::GTOValues &	gto_vals,
		MatRef	KK,
		double &	energy
	)

xc_potential_matrix< Unrestricted, 0 >()

template<>

void occ::dft::xc_potential_matrix< Unrestricted, 0 >	(	const DensityFunctional::Result &	res,
		MatConstRef	rho,
		const occ::gto::GTOValues &	gto_vals,
		MatRef	KK,
		double &	energy
	)

xc_potential_matrix< Unrestricted, 1 >()

template<>

void occ::dft::xc_potential_matrix< Unrestricted, 1 >	(	const DensityFunctional::Result &	res,
		MatConstRef	rho,
		const occ::gto::GTOValues &	gto_vals,
		MatRef	KK,
		double &	energy
	)

xc_potential_matrix< Unrestricted, 2 >()

template<>

void occ::dft::xc_potential_matrix< Unrestricted, 2 >	(	const DensityFunctional::Result &	res,
		MatConstRef	rho,
		const occ::gto::GTOValues &	gto_vals,
		MatRef	KK,
		double &	energy
	)